510762-52-4 (C21H25N5O3)

Structural Information

Molecular Formula

SMILES

COCCN1C2=C(C=C(C1=N)C(=O)NC3CCCCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C21H25N5O3/c1-29-12-11-26-18(22)15(20(27)23-14-7-3-2-4-8-14)13-16-19(26)24-17-9-5-6-10-25(17)21(16)28/h5-6,9-10,13-14,22H,2-4,7-8,11-12H2,1H3,(H,23,27)

InChIKey

VKUHGABSLLMDHX-UHFFFAOYSA-N

Compound name

N-cyclohexyl-6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.203016	193.3
[M+Na]+	418.184958	200.1
[M-H]-	394.188464	197.3
[M+NH4]+	413.229563	201.4
[M+K]+	434.158898	193.8
[M+H-H2O]+	378.193000	181.4
[M+HCOO]-	440.193941	209.5
[M+CH3COO]-	454.209591	201.1
[M+Na-2H]-	416.170406	198.7
[M]+	395.19519142	192.8
[M]-	395.19628858	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.203016

193.3

[M+Na]+

418.184958

200.1

[M-H]-

394.188464

197.3

[M+NH4]+

413.229563

201.4

[M+K]+

434.158898

193.8

[M+H-H2O]+

378.193000

181.4

[M+HCOO]-

440.193941

209.5

[M+CH3COO]-

454.209591

201.1

[M+Na-2H]-

416.170406

198.7

[M]+

395.19519142

192.8

[M]-

395.19628858

192.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

510762-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe